5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine

C24H27N3O — CID 59572486

IUPAC5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnc(C)nc1O2
InChIInChI=1S/C24H27N3O/c1-14-8-9-21-19(10-14)27(20-13-25-17(4)26-23(20)28-21)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3
InChIKeyFWOSPCTUIMYCBW-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.58
Rot. Bonds1

About 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine

5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine (PubChem CID 59572486) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine.

Molecular Properties

Compound Name5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine
PubChem CID59572486
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnc(C)nc1O2
InChIInChI=1S/C24H27N3O/c1-14-8-9-21-19(10-14)27(20-13-25-17(4)26-23(20)28-21)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3
InChIKeyFWOSPCTUIMYCBW-UHFFFAOYSA-N
XLogP6.58
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573352
18-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 59573627
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 59572922
2-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-9-oxa-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;5-(4-tert-butyl-2,6-dimethylphenyl)-3-methylpyrido[2,3-b][1,4]benzoxazine;5-(4-tert-butyl-2,6-dimethylphenyl)-3-methylpyrido[3,4-b][1,4]benzoxazine;5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine;10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylpyrido[3,2-b][1,4]benzoxazine
CID 159316023
11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
CID 59573100
9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-5,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572362
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
CID 59572612
2-(4-tert-butyl-2,6-dimethylphenyl)-6,12-dimethyl-9-oxa-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573258
2-(4-tert-butyl-2,6-dimethylphenyl)-6,12-dimethyl-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyrazino[2,3-b][1,4]benzoxazine;10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[4,3-b][1,4]benzoxazine
CID 157331391
10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylphenothiazine
CID 59184123
2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-2,4,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572237

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine?
The IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine (CID 59572486) is 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine.
What is the SMILES notation for 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine?
The canonical SMILES for 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine is Cc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnc(C)nc1O2.
What is the InChIKey of 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine?
The InChIKey is FWOSPCTUIMYCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-14-8-9-21-19(10-14)27(20-13-25-17(4)26-23(20)28-21)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3.
What are the key properties of 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine?
5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine has a molecular weight of 373.50 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine is sourced from PubChem (CID 59572486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).